Quantum interference is a well-known phenomenon that dictates charge transport properties of single molecule junctions. However, reports on quantum interference in donor-bridge-acceptor molecules are scarce. This might be due to the difficulties in meeting the conditions for the presence of quantum interference in a donor-bridge-acceptor system....

We calculated the energy landscape of charged molecules that is determined by electrostatic and induction interaction using the fully polarizable force field DRF90 in the bulk and at interfaces of the electron accepting material C60, and two exemplary electron donating materials pentacene and phthalocyanine. In particular, we compared the energy...